S-(3-oxopent-4-enyl) propanethioate

C8H12O2S — CID 139751786

IUPACS-(3-oxopent-4-enyl) propanethioate
SMILESC=CC(=O)CCSC(=O)CC
InChIInChI=1S/C8H12O2S/c1-3-7(9)5-6-11-8(10)4-2/h3H,1,4-6H2,2H3
InChIKeyNNQOXGVZHXOCDV-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.80
Rot. Bonds5

About S-(3-oxopent-4-enyl) propanethioate

S-(3-oxopent-4-enyl) propanethioate (PubChem CID 139751786) has the molecular formula C8H12O2S and a molecular weight of 172.25 g/mol. Its IUPAC name is S-(3-oxopent-4-enyl) propanethioate.

Molecular Properties

Compound NameS-(3-oxopent-4-enyl) propanethioate
PubChem CID139751786
Molecular FormulaC8H12O2S
Molecular Weight172.25 g/mol
Exact Mass172.06
IUPAC NameS-(3-oxopent-4-enyl) propanethioate
SMILESC=CC(=O)CCSC(=O)CC
InChIInChI=1S/C8H12O2S/c1-3-7(9)5-6-11-8(10)4-2/h3H,1,4-6H2,2H3
InChIKeyNNQOXGVZHXOCDV-UHFFFAOYSA-N
XLogP1.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethylthiophen-3(2H)-one
CID 13284326
2-methylthiophen-3(2H)-one
CID 14591614
Thiopyran-3,4-dione
CID 67060904
1-[(3-Oxohex-1-enyl)thio]hex-1-en-3-one
CID 5473096
5-(Methylsulfanyl)pent-1-en-3-one
CID 12751300
2-Ethylthiophen-3-one
CID 67127729
1-(Ethylsulfanyl)but-3-en-2-one
CID 65573963
Bis(acetylvinyl) sulfide
CID 129704369
(Z)-1-ethylsulfinylpent-1-en-3-one
CID 134882086
1-Ethylsulfanylhex-5-en-3-one
CID 134986506
7-Ethylsulfanylhepta-3,4-dien-2-one
CID 135051626
2-Methyl-2,3-dihydrothiopyran-4-one
CID 91753514

Frequently Asked Questions

What is the IUPAC name of S-(3-oxopent-4-enyl) propanethioate?
The IUPAC name of S-(3-oxopent-4-enyl) propanethioate (CID 139751786) is S-(3-oxopent-4-enyl) propanethioate.
What is the SMILES notation for S-(3-oxopent-4-enyl) propanethioate?
The canonical SMILES for S-(3-oxopent-4-enyl) propanethioate is C=CC(=O)CCSC(=O)CC.
What is the InChIKey of S-(3-oxopent-4-enyl) propanethioate?
The InChIKey is NNQOXGVZHXOCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2S/c1-3-7(9)5-6-11-8(10)4-2/h3H,1,4-6H2,2H3.
What are the key properties of S-(3-oxopent-4-enyl) propanethioate?
S-(3-oxopent-4-enyl) propanethioate has a molecular weight of 172.25 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-oxopent-4-enyl) propanethioate is sourced from PubChem (CID 139751786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).